- InChI
- InChI=1S/C10H14N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h6H,4-5H2,1-3H3
- InChI Key
- XJKSERUTELYNMR-UHFFFAOYSA-N
- Formula
- C10H14N4O2
- SMILES
- CCCn1c(=O)c2c(ncn2C)n(C)c1=O
- Molecular Weight1
- 222.24
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.7160 | Relay (1.0) Calculated Property | |
| ΔfG° | 189.20 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -202.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 89.04 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.30 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.28 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.156 | Crippen Calculated Property | |
| McVol | 164.500 | ml/mol | McGowan Calculated Property |
| Pc | 2606.62 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1996.00; 1996.00] |
|
|
| Inp | 1996.00 | NIST | |
| Inp | 1996.00 | NIST | |
| Tboil | 623.49 | K | Relay (1.0) Calculated Property |
| Tc | 891.50 | K | Relay (1.0) Calculated Property |
| Tfus | 479.71 | K | Relay (1.0) Calculated Property |
| Vc | 0.657 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Theobromine, n-propyl derivative.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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